Non-linear moments modelling of metal, oxygen and hydrogen binding to strained FCC (111) and (100) surfaces

The behaviour of metal, oxygen and hydrogen adsorbed on strained (111) and (100) surfaces of Ni, Cu, Rh, Pd, Ag, Ir, Pt and Au has been characterised using DFT and the non-linear surface electronic moments. The adsorption energy E-ads of has been modelled using the first four moments mu(n) of the clean surface d-states. This model has been further refined using non-linear and higher order terms for compressive and tensile strains of -5% to + 10 % respectively. The physical justification for these models is discussed as well as the inclusion of distortion terms as the surface d-states modify during bonding.